(5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+)

C39H36Cl2F3MnN7O5 — CID 177215014

About (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+)

(5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+) (PubChem CID 177215014) has the molecular formula C39H36Cl2F3MnN7O5 and a molecular weight of 865.60 g/mol. Its IUPAC name is (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+).

Molecular Properties

• Compound Name: (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+)
• PubChem CID: 177215014
• Molecular Formula: C39H36Cl2F3MnN7O5
• Molecular Weight: 865.60 g/mol
• Exact Mass: 864.15
• IUPAC Name: (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+)
• SMILES: COc1nc(-c2cccc(-c3ccc[c-]c3Cl)c2Cl)cc2c1[C@@H](N1CC[C@@]3(CN(CCO)C(=O)N3)C1)CC2.Cn1c(=O)c2[c-]nc(C(F)(F)F)cc2n(C)c1=O.[Mn+2]
• InChI: InChI=1S/C29H29Cl2N4O3.C10H7F3N3O2.Mn/c1-38-27-25-18(9-10-24(25)34-12-11-29(16-34)17-35(13-14-36)28(37)33-29)15-23(32-27)21-7-4-6-20(26(21)31)19-5-2-3-8-22(19)30;1-15-6-3-7(10(11,12)13)14-4-5(6)8(17)16(2)9(15)18;/h2-7,15,24,36H,9-14,16-17H2,1H3,(H,33,37);3H,1-2H3;/q2*-1;+2/t24-,29-;;/m0../s1
• InChIKey: XGBSCYLXZMOBOF-MUDPAQQWSA-N
• XLogP: 5.43
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+)?

The IUPAC name of (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+) (CID 177215014) is (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+).

What is the SMILES notation for (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+)?

The canonical SMILES for (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+) is COc1nc(-c2cccc(-c3ccc[c-]c3Cl)c2Cl)cc2c1[C@@H](N1CC[C@@]3(CN(CCO)C(=O)N3)C1)CC2.Cn1c(=O)c2[c-]nc(C(F)(F)F)cc2n(C)c1=O.[Mn+2].

What is the InChIKey of (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+)?

The InChIKey is XGBSCYLXZMOBOF-MUDPAQQWSA-N. The full InChI is InChI=1S/C29H29Cl2N4O3.C10H7F3N3O2.Mn/c1-38-27-25-18(9-10-24(25)34-12-11-29(16-34)17-35(13-14-36)28(37)33-29)15-23(32-27)21-7-4-6-20(26(21)31)19-5-2-3-8-22(19)30;1-15-6-3-7(10(11,12)13)14-4-5(6)8(17)16(2)9(15)18;/h2-7,15,24,36H,9-14,16-17H2,1H3,(H,33,37);3H,1-2H3;/q2*-1;+2/t24-,29-;;/m0../s1.

What are the key properties of (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+)?

(5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+) has a molecular weight of 865.60 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[(7S)-3-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-(2-hydroxyethyl)-1,3,7-triazaspiro[4.4]nonan-2-one;1,3-dimethyl-7-(trifluoromethyl)-5H-pyrido[4,3-d]pyrimidin-5-ide-2,4-dione;manganese(2+) is sourced from PubChem (CID 177215014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).